ACCESSION: MSBNK-BAFG-CSL23111014387
RECORD_TITLE: Inabenfide; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Inabenfide
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₉H₁₅ClN₂O₂
CH$EXACT_MASS: 338.0822
CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O
CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24)
CH$LINK: CAS 82211-24-3
CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.231 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 339.0895
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00e9-5198000000-19c6e5d667ef9d0fd87e
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  79.0408 28.9 160
  80.0487 91.5 509
  108.0431 2.4 13
  165.0678 2.2 12
  166.0042 2.1 11
  167.0719 2.9 16
  168.0795 2.6 14
  169.0879 9.1 50
  179.0711 3.2 17
  180.0709 2.1 11
  181.0751 3.8 21
  207.0667 6.2 34
  214.0412 27.5 153
  215.0368 12.4 69
  216.044 3.8 21
  230.0955 2.3 12
  231.1031 1.9 10
  241.0886 3.7 20
  242.0365 2.4 13
  243.0314 3.6 20
  243.1027 6.1 33
  244.039 22.9 127
  253.0638 1.9 10
  256.0982 2.4 13
  257.1068 9.6 53
  258.1157 11.6 64
  264.0558 2.4 13
  266.0727 4.5 25
  268.0989 1.8 10
  276.0573 3.9 21
  277.0625 2.3 12
  278.0724 5.8 32
  279.0799 4.3 23
  285.1015 5.6 31
  286.1091 11 61
  291.0671 4.8 26
  292.0754 8.7 48
  293.0832 13 72
  303.0671 3 16
  320.0713 2.5 13
  321.0796 179.4 999
//